MMsINC Database Search


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MMsINC code: MMs01821914

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

n1(c2c(c3c1cccc3)cccc2)CCC(C)C

InChI:

InChI=1/C17H19N/c1-13(2)11-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5943 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -4.97489	SlogP: 5.107	Reactive groups: 0

Topological Properties
Globularity: 0.0755419	Sterimol/B1: 2.37745	Sterimol/B2: 4.10496	Sterimol/B3: 5.22558
Sterimol/B4: 6.6429	Sterimol/L: 12.7663

Surface and Volume Properties
Accessible surface: 482.749	Positive charged surface: 284.852	Negative charged surface: 187.472	Volume: 260.125
Hydrophobic surface: 441.431	Hydrophilic surface: 41.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.